Spectrum KO008827 for S-Adenosylmethionine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
MEFKEPWMEQBLKI-AIRLBKTGSA-O
[C15H23N6O5S]+
399.14451525609076
O=C(O)C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
KO008827
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A020
399.14506
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.55
LC/MSD Trap Control and Data Analysis
positive
1.02837464565949
0.468033471073871
399
[M+H]+
2888.4342257913686 ppm
-1.1524852560907561 Da